3-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 661260
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Nc1cc(nn1C1CCCCC1)C)C
• InChI: InChI=1S/C19H30N6O/c1-14(2)12-24-13-20-10-17(24)11-21-19(26)22-18-9-15(3)23-25(18)16-7-5-4-6-8-16/h9-10,13-14,16H,4-8,11-12H2,1-3H3,(H2,21,22,26)
• InChIKey: VUYAXEHYMVELEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 3-(2-cyclohexyl-5-methylpyrazol-3-yl)-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}urea
• 别名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-N'-[(1-isobutyl-1H-imidazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.279231
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0671601
• LogD (pH = 7.4): 2.5103536
• Log P: 2.542862
• 摩尔折射率: 114.3426 cm^3
• 极化性: 38.854626 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.38
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6